%chk=TS3.chk %nprocshared=8 %mem=32GB #p opt=(TS,CalcFC,noeigentest) iop(1/8=10) freq=noraman m062x/gen pseudo=read nosymm scrf=(smd,solvent=1-Hexanol) TS3 -1 1 N 1.49450300 11.27698700 -0.30647500 O 4.07007700 10.14977600 -0.44530600 O 1.46553500 8.54597000 -0.54924900 O 2.46263100 10.40703700 2.02807000 Cl 6.60093500 9.93939200 -1.90312100 Cl 5.72447900 15.18584900 -3.02328600 Cl -0.03290700 6.07827500 -1.06878900 Cl -3.02352200 9.29309900 -4.28087000 Cl 2.51004000 9.83449400 4.90272600 Cl -2.31395400 12.35050000 4.87483300 C 2.35250300 12.46780600 -0.09405600 H 2.59219100 12.49623600 0.97122900 H 1.77454800 13.36885400 -0.34109900 C 3.62428300 12.45959000 -0.90741900 C 4.41060000 11.28925400 -0.99351200 C 5.60074800 11.38288600 -1.73832600 C 6.01683900 12.54993500 -2.35240700 H 6.94150400 12.57380400 -2.91187000 C 5.21551500 13.67172100 -2.23767900 C 4.02662100 13.63528200 -1.53459300 H 3.41289700 14.52577500 -1.46945500 C 1.20073100 11.11092300 -1.75114500 H 2.15441500 10.92951200 -2.25486400 H 0.78696100 12.04755700 -2.15045200 C 0.25914100 9.97102800 -2.03462500 C 0.50752900 8.72677000 -1.41977500 C -0.34733500 7.66664800 -1.76935500 C -1.40877700 7.81411800 -2.64413100 H -2.04800900 6.97384800 -2.87779500 C -1.63309800 9.06389100 -3.19567500 C -0.81231100 10.13866700 -2.90505400 H -1.00656800 11.10494000 -3.35512400 C 0.22415300 11.44057600 0.43426000 H -0.42881300 10.61402600 0.14237900 H -0.26698600 12.36612500 0.09643400 C 0.30665500 11.42981300 1.94433400 C 1.37561700 10.82430100 2.63095900 C 1.22919700 10.67089300 4.02256900 C 0.12276700 11.11624100 4.72028500 H 0.04792700 10.96583400 5.78834600 C -0.88418000 11.74639200 4.00599000 C -0.80634300 11.90304300 2.63720900 H -1.62441300 12.37169200 2.10178400 Al 2.62508000 9.54504100 0.43751600 C 0.61816900 7.20325400 3.29062700 C 1.42486300 6.03113800 3.84033100 C -0.62266100 6.83117400 2.49376300 H 0.36806500 7.87951900 4.10755000 H 2.14597700 6.19932600 4.62180100 H 1.21543700 5.01888100 3.54032100 I -0.26494200 5.51511300 5.91567500 H -0.35327200 6.08064800 1.74317400 H -1.34346900 6.38398900 3.18162400 O 1.47818900 7.96884000 2.42107900 C 2.58373700 7.32734400 2.02575200 O 3.31204000 7.95277600 1.20766700 O 2.78061700 6.19839300 2.50393900 C -1.20969900 8.06324700 1.80469300 H -1.35330600 8.86226700 2.54650600 H -0.47790600 8.43846700 1.08119500 C -2.52782300 7.80096500 1.08295000 H -3.27819400 7.45696700 1.80258300 H -2.38805600 6.98966100 0.36035800 C -3.02881400 9.05217000 0.36350100 H -3.98144000 8.88097600 -0.14325100 H -3.16443500 9.87489400 1.07284800 H -2.30858400 9.37432700 -0.39584900 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560 I 0 I-ECP 3 46 f potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-f potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-f potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-f potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657